Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1708. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Butadiene-Op t-PM6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.40362 0.28928 0. H -0.46843 0.0544 -0.46385 C -1.91693 1.74121 0. H -1.33718 2.51168 -0.46385 C -2.13229 -0.69196 0.58547 H -3.0682 -0.46319 1.0509 H -1.77045 -1.69891 0.5823 C -3.10041 2.04643 0.58547 H -3.68458 1.28026 1.0509 H -3.45187 3.05706 0.5823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.54 estimate D2E/DX2 ! ! R3 R(1,5) 1.3552 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,8) 1.3552 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.07 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.8865 estimate D2E/DX2 ! ! A3 A(3,1,5) 120.2269 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.8865 estimate D2E/DX2 ! ! A5 A(1,3,8) 120.2269 estimate D2E/DX2 ! ! A6 A(4,3,8) 119.8865 estimate D2E/DX2 ! ! A7 A(1,5,6) 120.2269 estimate D2E/DX2 ! ! A8 A(1,5,7) 119.8865 estimate D2E/DX2 ! ! A9 A(6,5,7) 119.8865 estimate D2E/DX2 ! ! A10 A(3,8,9) 120.2269 estimate D2E/DX2 ! ! A11 A(3,8,10) 119.8865 estimate D2E/DX2 ! ! A12 A(9,8,10) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,8) 180.0 estimate D2E/DX2 ! ! D3 D(5,1,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(5,1,3,8) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,5,6) -180.0 estimate D2E/DX2 ! ! D6 D(2,1,5,7) 0.0 estimate D2E/DX2 ! ! D7 D(3,1,5,6) 0.0 estimate D2E/DX2 ! ! D8 D(3,1,5,7) 180.0 estimate D2E/DX2 ! ! D9 D(1,3,8,9) 0.0 estimate D2E/DX2 ! ! D10 D(1,3,8,10) 180.0 estimate D2E/DX2 ! ! D11 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D12 D(4,3,8,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.403617 0.289282 0.000000 2 1 0 -0.468432 0.054404 -0.463854 3 6 0 -1.916933 1.741214 0.000000 4 1 0 -1.337178 2.511684 -0.463854 5 6 0 -2.132286 -0.691957 0.585474 6 1 0 -3.068204 -0.463194 1.050904 7 1 0 -1.770447 -1.698914 0.582295 8 6 0 -3.100415 2.046431 0.585474 9 1 0 -3.684584 1.280258 1.050904 10 1 0 -3.451872 3.057059 0.582295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.271265 0.000000 4 H 2.271265 2.606327 1.070000 0.000000 5 C 1.355200 2.103938 2.511867 3.463611 0.000000 6 H 2.107479 3.053066 2.699859 3.760431 1.070000 7 H 2.103938 2.421527 3.492135 4.360193 1.070000 8 C 2.511867 3.463611 1.355200 2.103938 2.904487 9 H 2.699859 3.760431 2.107479 3.053066 2.552623 10 H 3.492135 4.360193 2.103938 2.421527 3.974473 6 7 8 9 10 6 H 0.000000 7 H 1.852234 0.000000 8 C 2.552623 3.974473 0.000000 9 H 1.849202 3.571971 1.070000 0.000000 10 H 3.571971 5.044449 1.070000 1.852234 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.770000 0.624290 2 1 0 0.000000 1.303164 1.551995 3 6 0 0.000000 -0.770000 0.624290 4 1 0 0.000000 -1.303164 1.551995 5 6 0 0.000000 1.452243 -0.546654 6 1 0 0.000000 0.924601 -1.477511 7 1 0 0.000000 2.522225 -0.540297 8 6 0 0.000000 -1.452243 -0.546654 9 1 0 0.000000 -0.924601 -1.477511 10 1 0 0.000000 -2.522225 -0.540297 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1768673 6.1025163 4.6293512 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7411047222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=3 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=4.42D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.556267969986E-01 A.U. after 12 cycles NFock= 11 Conv=0.12D-08 -V/T= 1.0042 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.02959 -0.93527 -0.79708 -0.67863 -0.62880 Alpha occ. eigenvalues -- -0.54381 -0.52132 -0.46278 -0.44580 -0.42797 Alpha occ. eigenvalues -- -0.35269 Alpha virt. eigenvalues -- 0.01111 0.06534 0.14710 0.19004 0.20943 Alpha virt. eigenvalues -- 0.21603 0.21821 0.22647 0.23492 0.23703 Alpha virt. eigenvalues -- 0.24964 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.108974 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862923 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.108974 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862923 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.331956 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845783 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.850365 0.000000 0.000000 0.000000 8 C 0.000000 4.331956 0.000000 0.000000 9 H 0.000000 0.000000 0.845783 0.000000 10 H 0.000000 0.000000 0.000000 0.850365 Mulliken charges: 1 1 C -0.108974 2 H 0.137077 3 C -0.108974 4 H 0.137077 5 C -0.331956 6 H 0.154217 7 H 0.149635 8 C -0.331956 9 H 0.154217 10 H 0.149635 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028103 3 C 0.028103 5 C -0.028103 8 C -0.028103 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1377 Tot= 0.1377 N-N= 7.074110472222D+01 E-N=-1.146297740003D+02 KE=-1.309370247695D+01 Symmetry A1 KE=-6.600633786380D+00 Symmetry A2 KE=-6.698432750838D-01 Symmetry B1 KE=-7.912114277937D-01 Symmetry B2 KE=-5.032013987694D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.033325161 0.024061801 0.013509515 2 1 0.006387338 0.006628540 -0.004752480 3 6 -0.010796743 -0.039660648 0.013509515 4 1 0.009134200 -0.001141059 -0.004752480 5 6 0.021824347 0.023393067 -0.016381630 6 1 -0.005674703 -0.006461007 0.004332327 7 1 -0.003964335 -0.005894381 0.003292268 8 6 0.031677847 -0.004477915 -0.016381630 9 1 -0.008474620 0.001458659 0.004332327 10 1 -0.006788171 0.002092943 0.003292268 ------------------------------------------------------------------- Cartesian Forces: Max 0.039660648 RMS 0.015111310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044259059 RMS 0.010859829 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.01459 0.01459 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-1.37276489D-02 EMin= 2.36824192D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07971154 RMS(Int)= 0.00279232 Iteration 2 RMS(Cart)= 0.00312671 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000285 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.01D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00619 0.00000 0.01603 0.01603 2.03804 R2 2.91018 -0.04426 0.00000 -0.14806 -0.14806 2.76211 R3 2.56096 -0.01833 0.00000 -0.03314 -0.03314 2.52782 R4 2.02201 0.00619 0.00000 0.01603 0.01603 2.03804 R5 2.56096 -0.01833 0.00000 -0.03314 -0.03314 2.52782 R6 2.02201 0.00547 0.00000 0.01416 0.01416 2.03617 R7 2.02201 0.00420 0.00000 0.01087 0.01087 2.03288 R8 2.02201 0.00547 0.00000 0.01416 0.01416 2.03617 R9 2.02201 0.00420 0.00000 0.01087 0.01087 2.03288 A1 2.09241 -0.01493 0.00000 -0.07631 -0.07631 2.01611 A2 2.09241 0.00187 0.00000 0.02039 0.02039 2.11281 A3 2.09836 0.01307 0.00000 0.05592 0.05592 2.15427 A4 2.09241 -0.01493 0.00000 -0.07631 -0.07631 2.01611 A5 2.09836 0.01307 0.00000 0.05592 0.05592 2.15427 A6 2.09241 0.00187 0.00000 0.02039 0.02039 2.11281 A7 2.09836 0.00623 0.00000 0.03586 0.03586 2.13422 A8 2.09241 0.00357 0.00000 0.02053 0.02053 2.11295 A9 2.09241 -0.00980 0.00000 -0.05640 -0.05640 2.03602 A10 2.09836 0.00623 0.00000 0.03586 0.03586 2.13422 A11 2.09241 0.00357 0.00000 0.02053 0.02053 2.11295 A12 2.09241 -0.00980 0.00000 -0.05640 -0.05640 2.03602 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.044259 0.000450 NO RMS Force 0.010860 0.000300 NO Maximum Displacement 0.197732 0.001800 NO RMS Displacement 0.080270 0.001200 NO Predicted change in Energy=-7.232946D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.448714 0.314891 0.019619 2 1 0 -0.499168 0.157874 -0.467035 3 6 0 -1.935913 1.692951 0.019619 4 1 0 -1.296051 2.411887 -0.467035 5 6 0 -2.114571 -0.702172 0.577797 6 1 0 -3.064202 -0.567829 1.068862 7 1 0 -1.720018 -1.702711 0.555576 8 6 0 -3.093056 2.065511 0.577797 9 1 0 -3.747237 1.364157 1.068862 10 1 0 -3.415036 3.091708 0.555576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078482 0.000000 3 C 1.461648 2.158131 0.000000 4 H 2.158131 2.390731 1.078482 0.000000 5 C 1.337663 2.107339 2.465785 3.385116 0.000000 6 H 2.118940 3.076528 2.735887 3.789993 1.077494 7 H 2.105130 2.449079 3.444471 4.260915 1.075753 8 C 2.465785 3.385116 1.337663 2.107339 2.935558 9 H 2.735887 3.789993 2.118940 3.076528 2.678891 10 H 3.444471 4.260915 2.105130 2.449079 4.010639 6 7 8 9 10 6 H 0.000000 7 H 1.832553 0.000000 8 C 2.678891 4.010639 0.000000 9 H 2.049173 3.711975 1.077494 0.000000 10 H 3.711975 5.085227 1.075753 1.832553 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.730824 0.593013 2 1 0 0.000000 1.195366 1.566319 3 6 0 0.000000 -0.730824 0.593013 4 1 0 0.000000 -1.195366 1.566319 5 6 0 0.000000 1.467779 -0.523339 6 1 0 0.000000 1.024586 -1.505466 7 1 0 0.000000 2.542614 -0.478897 8 6 0 0.000000 -1.467779 -0.523339 9 1 0 0.000000 -1.024586 -1.505466 10 1 0 0.000000 -2.542614 -0.478897 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2345009 6.1220526 4.7000333 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 71.0707167400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Butadiene-Opt-PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=3 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=3.81D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.480551622608E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004478971 -0.002943361 0.003004496 2 1 0.006627972 -0.000848576 -0.003444537 3 6 -0.005333675 -0.000525800 0.003004496 4 1 0.004621843 0.004825833 -0.003444537 5 6 0.005204560 0.001910514 -0.003200695 6 1 -0.001568032 -0.003703486 0.001566250 7 1 -0.002510140 -0.003679646 0.002074485 8 6 0.005248867 0.001785188 -0.003200695 9 1 -0.003547321 0.001895006 0.001566250 10 1 -0.004265102 0.001284329 0.002074485 ------------------------------------------------------------------- Cartesian Forces: Max 0.006627972 RMS 0.003444998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009826503 RMS 0.003847369 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.57D-03 DEPred=-7.23D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 5.0454D-01 6.9570D-01 Trust test= 1.05D+00 RLast= 2.32D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01523 0.01523 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.12788 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16346 0.19923 0.22000 Eigenvalues --- 0.33835 0.37025 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.39392 0.53930 0.58309 RFO step: Lambda=-2.07271811D-03 EMin= 2.36824192D-03 Quartic linear search produced a step of 0.05059. Iteration 1 RMS(Cart)= 0.06322927 RMS(Int)= 0.00105455 Iteration 2 RMS(Cart)= 0.00123488 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.26D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03804 0.00751 0.00081 0.02250 0.02331 2.06135 R2 2.76211 0.00983 -0.00749 0.02277 0.01528 2.77739 R3 2.52782 0.00378 -0.00168 0.00424 0.00257 2.53038 R4 2.03804 0.00751 0.00081 0.02250 0.02331 2.06135 R5 2.52782 0.00378 -0.00168 0.00424 0.00257 2.53038 R6 2.03617 0.00163 0.00072 0.00586 0.00658 2.04275 R7 2.03288 0.00246 0.00055 0.00788 0.00843 2.04130 R8 2.03617 0.00163 0.00072 0.00586 0.00658 2.04275 R9 2.03288 0.00246 0.00055 0.00788 0.00843 2.04130 A1 2.01611 -0.00365 -0.00386 -0.02400 -0.02786 1.98824 A2 2.11281 -0.00314 0.00103 -0.01287 -0.01184 2.10097 A3 2.15427 0.00680 0.00283 0.03688 0.03971 2.19398 A4 2.01611 -0.00365 -0.00386 -0.02400 -0.02786 1.98824 A5 2.15427 0.00680 0.00283 0.03688 0.03971 2.19398 A6 2.11281 -0.00314 0.00103 -0.01287 -0.01184 2.10097 A7 2.13422 0.00254 0.00181 0.01933 0.02115 2.15537 A8 2.11295 0.00305 0.00104 0.02142 0.02246 2.13541 A9 2.03602 -0.00559 -0.00285 -0.04076 -0.04361 1.99241 A10 2.13422 0.00254 0.00181 0.01933 0.02115 2.15537 A11 2.11295 0.00305 0.00104 0.02142 0.02246 2.13541 A12 2.03602 -0.00559 -0.00285 -0.04076 -0.04361 1.99241 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.009827 0.000450 NO RMS Force 0.003847 0.000300 NO Maximum Displacement 0.202913 0.001800 NO RMS Displacement 0.063626 0.001200 NO Predicted change in Energy=-1.092650D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.463914 0.305229 0.029753 2 1 0 -0.502333 0.176116 -0.468823 3 6 0 -1.953809 1.690913 0.029753 4 1 0 -1.287047 2.395710 -0.468823 5 6 0 -2.091226 -0.745433 0.573415 6 1 0 -3.044268 -0.675206 1.078675 7 1 0 -1.680158 -1.743872 0.541800 8 6 0 -3.102089 2.113832 0.573415 9 1 0 -3.799220 1.460204 1.078675 10 1 0 -3.409903 3.148776 0.541800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090820 0.000000 3 C 1.469733 2.156379 0.000000 4 H 2.156379 2.354225 1.090820 0.000000 5 C 1.339021 2.111893 2.500046 3.405839 0.000000 6 H 2.135183 3.095308 2.808533 3.861748 1.080976 7 H 2.123150 2.468802 3.483507 4.279256 1.080212 8 C 2.500046 3.405839 1.339021 2.111893 3.032695 9 H 2.808533 3.861748 2.135183 3.095308 2.835025 10 H 3.483507 4.279256 2.123150 2.468802 4.111541 6 7 8 9 10 6 H 0.000000 7 H 1.814133 0.000000 8 C 2.835025 4.111541 0.000000 9 H 2.264935 3.878758 1.080976 0.000000 10 H 3.878758 5.189414 1.080212 1.814133 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.734867 0.576580 2 1 0 0.000000 1.177112 1.573729 3 6 0 0.000000 -0.734867 0.576580 4 1 0 0.000000 -1.177112 1.573729 5 6 0 0.000000 1.516348 -0.510740 6 1 0 0.000000 1.132467 -1.521257 7 1 0 0.000000 2.594707 -0.447510 8 6 0 0.000000 -1.516348 -0.510740 9 1 0 0.000000 -1.132467 -1.521257 10 1 0 0.000000 -2.594707 -0.447510 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8076252 5.8027893 4.5374064 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6317445137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Butadiene-Opt-PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=3 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=5.35D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.470220549156E-01 A.U. after 11 cycles NFock= 10 Conv=0.20D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004072821 -0.001747357 0.002553251 2 1 0.001664677 -0.000653080 -0.000780461 3 6 -0.004266062 -0.001200769 0.002553251 4 1 0.000884300 0.001554244 -0.000780461 5 6 0.002289016 0.005094384 -0.002226378 6 1 0.000486420 -0.000759865 -0.000118544 7 1 -0.000938798 -0.000317555 0.000572133 8 6 0.004982306 -0.002523683 -0.002226378 9 1 -0.000099256 0.000896742 -0.000118544 10 1 -0.000929780 -0.000343062 0.000572133 ------------------------------------------------------------------- Cartesian Forces: Max 0.005094384 RMS 0.002133130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004732123 RMS 0.001463649 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.03D-03 DEPred=-1.09D-03 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 8.4853D-01 3.3211D-01 Trust test= 9.46D-01 RLast= 1.11D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01530 0.01530 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10707 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16525 0.22000 0.22370 Eigenvalues --- 0.33502 0.37167 0.37230 0.37230 0.37230 Eigenvalues --- 0.37279 0.38233 0.53930 0.63758 RFO step: Lambda=-1.95901127D-04 EMin= 2.36824192D-03 Quartic linear search produced a step of -0.00984. Iteration 1 RMS(Cart)= 0.00786755 RMS(Int)= 0.00003995 Iteration 2 RMS(Cart)= 0.00003699 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.19D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06135 0.00190 -0.00023 0.00826 0.00803 2.06938 R2 2.77739 -0.00171 -0.00015 -0.00449 -0.00464 2.77276 R3 2.53038 -0.00473 -0.00003 -0.00869 -0.00872 2.52166 R4 2.06135 0.00190 -0.00023 0.00826 0.00803 2.06938 R5 2.53038 -0.00473 -0.00003 -0.00869 -0.00872 2.52166 R6 2.04275 -0.00053 -0.00006 -0.00057 -0.00063 2.04212 R7 2.04130 -0.00008 -0.00008 0.00090 0.00082 2.04212 R8 2.04275 -0.00053 -0.00006 -0.00057 -0.00063 2.04212 R9 2.04130 -0.00008 -0.00008 0.00090 0.00082 2.04212 A1 1.98824 0.00130 0.00027 0.00309 0.00337 1.99161 A2 2.10097 0.00040 0.00012 -0.00044 -0.00033 2.10064 A3 2.19398 -0.00171 -0.00039 -0.00265 -0.00304 2.19094 A4 1.98824 0.00130 0.00027 0.00309 0.00337 1.99161 A5 2.19398 -0.00171 -0.00039 -0.00265 -0.00304 2.19094 A6 2.10097 0.00040 0.00012 -0.00044 -0.00033 2.10064 A7 2.15537 0.00023 -0.00021 0.00422 0.00401 2.15938 A8 2.13541 0.00105 -0.00022 0.00961 0.00939 2.14479 A9 1.99241 -0.00128 0.00043 -0.01383 -0.01340 1.97901 A10 2.15537 0.00023 -0.00021 0.00422 0.00401 2.15938 A11 2.13541 0.00105 -0.00022 0.00961 0.00939 2.14479 A12 1.99241 -0.00128 0.00043 -0.01383 -0.01340 1.97901 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004732 0.000450 NO RMS Force 0.001464 0.000300 NO Maximum Displacement 0.020215 0.001800 NO RMS Displacement 0.007878 0.001200 NO Predicted change in Energy=-9.832512D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.463196 0.306785 0.029062 2 1 0 -0.497971 0.173560 -0.470706 3 6 0 -1.952272 1.690154 0.029062 4 1 0 -1.285261 2.400439 -0.470706 5 6 0 -2.091373 -0.737829 0.572032 6 1 0 -3.044098 -0.668657 1.077322 7 1 0 -1.690855 -1.741202 0.547109 8 6 0 -3.097425 2.107825 0.572032 9 1 0 -3.794971 1.455216 1.077322 10 1 0 -3.416545 3.139976 0.547109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095069 0.000000 3 C 1.467279 2.159819 0.000000 4 H 2.159819 2.361951 1.095069 0.000000 5 C 1.334407 2.111129 2.491841 3.403799 0.000000 6 H 2.132976 3.096528 2.802663 3.861249 1.080642 7 H 2.124724 2.474921 3.480075 4.284115 1.080645 8 C 2.491841 3.403799 1.334407 2.111129 3.018259 9 H 2.802663 3.861249 2.132976 3.096528 2.822590 10 H 3.480075 4.284115 2.124724 2.474921 4.098057 6 7 8 9 10 6 H 0.000000 7 H 1.806307 0.000000 8 C 2.822590 4.098057 0.000000 9 H 2.252698 3.863356 1.080642 0.000000 10 H 3.863356 5.177249 1.080645 1.806307 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.733639 0.576579 2 1 0 0.000000 1.180976 1.576112 3 6 0 0.000000 -0.733639 0.576579 4 1 0 0.000000 -1.180976 1.576112 5 6 0 0.000000 1.509130 -0.509357 6 1 0 0.000000 1.126349 -1.519934 7 1 0 0.000000 2.588624 -0.459511 8 6 0 0.000000 -1.509130 -0.509357 9 1 0 0.000000 -1.126349 -1.519934 10 1 0 0.000000 -2.588624 -0.459511 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8122726 5.8457745 4.5638697 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6994566506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Butadiene-Opt-PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=3 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=9.97D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469246168679E-01 A.U. after 9 cycles NFock= 8 Conv=0.47D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001069227 0.000285551 -0.000636971 2 1 0.000004121 -0.000175847 0.000031598 3 6 0.001011112 0.000449932 -0.000636971 4 1 -0.000107318 0.000139363 0.000031598 5 6 -0.000466769 -0.000578147 0.000365340 6 1 -0.000035220 -0.000263215 0.000069826 7 1 -0.000303685 -0.000025466 0.000170207 8 6 -0.000726427 0.000156304 0.000365340 9 1 -0.000192830 0.000182591 0.000069826 10 1 -0.000252210 -0.000171065 0.000170207 ------------------------------------------------------------------- Cartesian Forces: Max 0.001069227 RMS 0.000411930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001304180 RMS 0.000425806 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.74D-05 DEPred=-9.83D-05 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-02 DXNew= 8.4853D-01 9.0665D-02 Trust test= 9.91D-01 RLast= 3.02D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01528 0.01528 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.09751 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.16075 0.21305 0.22000 Eigenvalues --- 0.33703 0.36979 0.37230 0.37230 0.37230 Eigenvalues --- 0.37263 0.37564 0.53930 0.76124 RFO step: Lambda=-1.67746473D-05 EMin= 2.36824192D-03 Quartic linear search produced a step of -0.00968. Iteration 1 RMS(Cart)= 0.00461937 RMS(Int)= 0.00000843 Iteration 2 RMS(Cart)= 0.00001243 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.69D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06938 0.00001 -0.00008 0.00041 0.00033 2.06971 R2 2.77276 0.00080 0.00004 0.00158 0.00163 2.77438 R3 2.52166 0.00130 0.00008 0.00153 0.00162 2.52328 R4 2.06938 0.00001 -0.00008 0.00041 0.00033 2.06971 R5 2.52166 0.00130 0.00008 0.00153 0.00162 2.52328 R6 2.04212 0.00005 0.00001 0.00005 0.00005 2.04217 R7 2.04212 -0.00009 -0.00001 -0.00024 -0.00025 2.04187 R8 2.04212 0.00005 0.00001 0.00005 0.00005 2.04217 R9 2.04212 -0.00009 -0.00001 -0.00024 -0.00025 2.04187 A1 1.99161 0.00051 -0.00003 0.00279 0.00276 1.99436 A2 2.10064 0.00014 0.00000 0.00053 0.00054 2.10118 A3 2.19094 -0.00065 0.00003 -0.00332 -0.00329 2.18764 A4 1.99161 0.00051 -0.00003 0.00279 0.00276 1.99436 A5 2.19094 -0.00065 0.00003 -0.00332 -0.00329 2.18764 A6 2.10064 0.00014 0.00000 0.00053 0.00054 2.10118 A7 2.15938 0.00014 -0.00004 0.00106 0.00102 2.16039 A8 2.14479 0.00027 -0.00009 0.00219 0.00210 2.14689 A9 1.97901 -0.00041 0.00013 -0.00325 -0.00312 1.97590 A10 2.15938 0.00014 -0.00004 0.00106 0.00102 2.16039 A11 2.14479 0.00027 -0.00009 0.00219 0.00210 2.14689 A12 1.97901 -0.00041 0.00013 -0.00325 -0.00312 1.97590 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001304 0.000450 NO RMS Force 0.000426 0.000300 NO Maximum Displacement 0.010723 0.001800 NO RMS Displacement 0.004624 0.001200 NO Predicted change in Energy=-8.394342D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.460472 0.307291 0.027482 2 1 0 -0.495184 0.171092 -0.471747 3 6 0 -1.949835 1.691473 0.027482 4 1 0 -1.284645 2.404110 -0.471747 5 6 0 -2.092330 -0.735351 0.572075 6 1 0 -3.045133 -0.663756 1.076942 7 1 0 -1.696530 -1.740521 0.550066 8 6 0 -3.096611 2.105297 0.572075 9 1 0 -3.792696 1.450755 1.076942 10 1 0 -3.420531 3.135879 0.550066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095244 0.000000 3 C 1.468141 2.162591 0.000000 4 H 2.162591 2.368464 1.095244 0.000000 5 C 1.335263 2.112363 2.491257 3.405604 0.000000 6 H 2.134349 3.098007 2.801454 3.861290 1.080671 7 H 2.126581 2.478224 3.480781 4.288557 1.080513 8 C 2.491257 3.405604 1.335263 2.112363 3.012949 9 H 2.801454 3.861290 2.134349 3.098007 2.815172 10 H 3.480781 4.288557 2.126581 2.478224 4.092801 6 7 8 9 10 6 H 0.000000 7 H 1.804369 0.000000 8 C 2.815172 4.092801 0.000000 9 H 2.242768 3.854316 1.080671 0.000000 10 H 3.854316 5.172180 1.080513 1.804369 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.734070 0.578715 2 1 0 0.000000 1.184232 1.577171 3 6 0 0.000000 -0.734070 0.578715 4 1 0 0.000000 -1.184232 1.577171 5 6 0 0.000000 1.506474 -0.510468 6 1 0 0.000000 1.121384 -1.520198 7 1 0 0.000000 2.586090 -0.466451 8 6 0 0.000000 -1.506474 -0.510468 9 1 0 0.000000 -1.121384 -1.520198 10 1 0 0.000000 -2.586090 -0.466451 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7206634 5.8600361 4.5681204 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6967300360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Butadiene-Opt-PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=3 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=2.63D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469149857860E-01 A.U. after 9 cycles NFock= 8 Conv=0.40D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000328331 -0.000061829 -0.000166824 2 1 -0.000255021 -0.000022910 0.000143226 3 6 0.000216513 0.000254453 -0.000166824 4 1 -0.000212753 -0.000142467 0.000143226 5 6 0.000058704 0.000032025 -0.000038118 6 1 -0.000015660 -0.000073764 0.000022720 7 1 -0.000089957 0.000051814 0.000038996 8 6 0.000065788 0.000011988 -0.000038118 9 1 -0.000058543 0.000047531 0.000022720 10 1 -0.000037402 -0.000096840 0.000038996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328331 RMS 0.000129087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000287197 RMS 0.000091549 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.63D-06 DEPred=-8.39D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 8.72D-03 DXNew= 8.4853D-01 2.6159D-02 Trust test= 1.15D+00 RLast= 8.72D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01527 0.01527 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.09213 0.15108 0.16000 Eigenvalues --- 0.16000 0.16000 0.16066 0.19105 0.22000 Eigenvalues --- 0.34855 0.37136 0.37230 0.37230 0.37230 Eigenvalues --- 0.37309 0.39732 0.53930 0.78316 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-5.79839960D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17282 -0.17282 Iteration 1 RMS(Cart)= 0.00117180 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.67D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06971 -0.00029 0.00006 -0.00091 -0.00085 2.06886 R2 2.77438 0.00008 0.00028 0.00012 0.00041 2.77479 R3 2.52328 0.00002 0.00028 -0.00021 0.00007 2.52335 R4 2.06971 -0.00029 0.00006 -0.00091 -0.00085 2.06886 R5 2.52328 0.00002 0.00028 -0.00021 0.00007 2.52335 R6 2.04217 0.00002 0.00001 0.00004 0.00005 2.04222 R7 2.04187 -0.00008 -0.00004 -0.00023 -0.00027 2.04160 R8 2.04217 0.00002 0.00001 0.00004 0.00005 2.04222 R9 2.04187 -0.00008 -0.00004 -0.00023 -0.00027 2.04160 A1 1.99436 0.00012 0.00048 0.00049 0.00096 1.99533 A2 2.10118 0.00000 0.00009 -0.00020 -0.00011 2.10107 A3 2.18764 -0.00012 -0.00057 -0.00029 -0.00086 2.18679 A4 1.99436 0.00012 0.00048 0.00049 0.00096 1.99533 A5 2.18764 -0.00012 -0.00057 -0.00029 -0.00086 2.18679 A6 2.10118 0.00000 0.00009 -0.00020 -0.00011 2.10107 A7 2.16039 0.00005 0.00018 0.00026 0.00044 2.16083 A8 2.14689 0.00005 0.00036 0.00015 0.00051 2.14740 A9 1.97590 -0.00010 -0.00054 -0.00041 -0.00095 1.97495 A10 2.16039 0.00005 0.00018 0.00026 0.00044 2.16083 A11 2.14689 0.00005 0.00036 0.00015 0.00051 2.14740 A12 1.97590 -0.00010 -0.00054 -0.00041 -0.00095 1.97495 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.002597 0.001800 NO RMS Displacement 0.001172 0.001200 YES Predicted change in Energy=-6.507506D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.459741 0.307435 0.027057 2 1 0 -0.494883 0.170260 -0.471751 3 6 0 -1.949176 1.691820 0.027057 4 1 0 -1.284933 2.404946 -0.471751 5 6 0 -2.092467 -0.734545 0.571995 6 1 0 -3.045301 -0.662504 1.076793 7 1 0 -1.697904 -1.740061 0.550726 8 6 0 -3.096211 2.104583 0.571995 9 1 0 -3.792040 1.449675 1.076793 10 1 0 -3.421311 3.134658 0.550726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094795 0.000000 3 C 1.468355 2.163081 0.000000 4 H 2.163081 2.370232 1.094795 0.000000 5 C 1.335299 2.111954 2.490931 3.405572 0.000000 6 H 2.134649 3.097760 2.801121 3.860846 1.080696 7 H 2.126780 2.478315 3.480686 4.289183 1.080368 8 C 2.490931 3.405572 1.335299 2.111954 3.011338 9 H 2.801121 3.860846 2.134649 3.097760 2.813217 10 H 3.480686 4.289183 2.126780 2.478315 4.091089 6 7 8 9 10 6 H 0.000000 7 H 1.803705 0.000000 8 C 2.813217 4.091089 0.000000 9 H 2.240295 3.851827 1.080696 0.000000 10 H 3.851827 5.170398 1.080368 1.803705 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.734178 0.579228 2 1 0 0.000000 1.185116 1.576841 3 6 0 0.000000 -0.734178 0.579228 4 1 0 0.000000 -1.185116 1.576841 5 6 0 0.000000 1.505669 -0.510645 6 1 0 0.000000 1.120147 -1.520237 7 1 0 0.000000 2.585199 -0.468107 8 6 0 0.000000 -1.505669 -0.510645 9 1 0 0.000000 -1.120147 -1.520237 10 1 0 0.000000 -2.585199 -0.468107 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7038984 5.8644639 4.5699943 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7006998067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Butadiene-Opt-PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=3 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=1.05D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469142395611E-01 A.U. after 8 cycles NFock= 7 Conv=0.57D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077239 0.000013273 -0.000044598 2 1 -0.000086894 0.000021488 0.000043164 3 6 0.000068418 0.000038223 -0.000044598 4 1 -0.000054080 -0.000071328 0.000043164 5 6 0.000023578 0.000020030 -0.000016689 6 1 -0.000013263 -0.000017929 0.000010670 7 1 -0.000014109 0.000001179 0.000007453 8 6 0.000030928 -0.000000760 -0.000016689 9 1 -0.000021585 0.000005609 0.000010670 10 1 -0.000010232 -0.000009785 0.000007453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086894 RMS 0.000036615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098940 RMS 0.000026897 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.46D-07 DEPred=-6.51D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 2.80D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.01526 0.01526 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.08738 0.15736 0.16000 Eigenvalues --- 0.16000 0.16000 0.16195 0.18864 0.22000 Eigenvalues --- 0.32196 0.37184 0.37230 0.37230 0.37230 Eigenvalues --- 0.37419 0.38220 0.53930 0.78805 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-4.40434319D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25979 -0.29929 0.03950 Iteration 1 RMS(Cart)= 0.00010225 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 7.21D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06886 -0.00010 -0.00023 -0.00010 -0.00034 2.06853 R2 2.77479 -0.00004 0.00004 -0.00012 -0.00008 2.77471 R3 2.52335 0.00000 -0.00005 0.00007 0.00002 2.52337 R4 2.06886 -0.00010 -0.00023 -0.00010 -0.00034 2.06853 R5 2.52335 0.00000 -0.00005 0.00007 0.00002 2.52337 R6 2.04222 0.00002 0.00001 0.00004 0.00005 2.04227 R7 2.04160 -0.00001 -0.00006 0.00003 -0.00003 2.04157 R8 2.04222 0.00002 0.00001 0.00004 0.00005 2.04227 R9 2.04160 -0.00001 -0.00006 0.00003 -0.00003 2.04157 A1 1.99533 -0.00001 0.00014 -0.00015 -0.00001 1.99532 A2 2.10107 0.00001 -0.00005 0.00010 0.00005 2.10112 A3 2.18679 0.00000 -0.00009 0.00005 -0.00004 2.18675 A4 1.99533 -0.00001 0.00014 -0.00015 -0.00001 1.99532 A5 2.18679 0.00000 -0.00009 0.00005 -0.00004 2.18675 A6 2.10107 0.00001 -0.00005 0.00010 0.00005 2.10112 A7 2.16083 0.00002 0.00007 0.00008 0.00015 2.16098 A8 2.14740 0.00001 0.00005 0.00006 0.00011 2.14751 A9 1.97495 -0.00002 -0.00012 -0.00013 -0.00026 1.97469 A10 2.16083 0.00002 0.00007 0.00008 0.00015 2.16098 A11 2.14740 0.00001 0.00005 0.00006 0.00011 2.14751 A12 1.97495 -0.00002 -0.00012 -0.00013 -0.00026 1.97469 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000215 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy=-4.290815D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0948 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.4684 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3353 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0948 -DE/DX = -0.0001 ! ! R5 R(3,8) 1.3353 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0807 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0804 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0807 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3238 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.3826 -DE/DX = 0.0 ! ! A3 A(3,1,5) 125.2936 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.3238 -DE/DX = 0.0 ! ! A5 A(1,3,8) 125.2936 -DE/DX = 0.0 ! ! A6 A(4,3,8) 120.3826 -DE/DX = 0.0 ! ! A7 A(1,5,6) 123.8066 -DE/DX = 0.0 ! ! A8 A(1,5,7) 123.0371 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.1563 -DE/DX = 0.0 ! ! A10 A(3,8,9) 123.8066 -DE/DX = 0.0 ! ! A11 A(3,8,10) 123.0371 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1563 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 180.0 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 180.0 -DE/DX = 0.0 ! ! D4 D(5,1,3,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 0.0 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) 0.0 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) -180.0 -DE/DX = 0.0 ! ! D9 D(1,3,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(1,3,8,10) 180.0 -DE/DX = 0.0 ! ! D11 D(4,3,8,9) -180.0 -DE/DX = 0.0 ! ! D12 D(4,3,8,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.459741 0.307435 0.027057 2 1 0 -0.494883 0.170260 -0.471751 3 6 0 -1.949176 1.691820 0.027057 4 1 0 -1.284933 2.404946 -0.471751 5 6 0 -2.092467 -0.734545 0.571995 6 1 0 -3.045301 -0.662504 1.076793 7 1 0 -1.697904 -1.740061 0.550726 8 6 0 -3.096211 2.104583 0.571995 9 1 0 -3.792040 1.449675 1.076793 10 1 0 -3.421311 3.134658 0.550726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094795 0.000000 3 C 1.468355 2.163081 0.000000 4 H 2.163081 2.370232 1.094795 0.000000 5 C 1.335299 2.111954 2.490931 3.405572 0.000000 6 H 2.134649 3.097760 2.801121 3.860846 1.080696 7 H 2.126780 2.478315 3.480686 4.289183 1.080368 8 C 2.490931 3.405572 1.335299 2.111954 3.011338 9 H 2.801121 3.860846 2.134649 3.097760 2.813217 10 H 3.480686 4.289183 2.126780 2.478315 4.091089 6 7 8 9 10 6 H 0.000000 7 H 1.803705 0.000000 8 C 2.813217 4.091089 0.000000 9 H 2.240295 3.851827 1.080696 0.000000 10 H 3.851827 5.170398 1.080368 1.803705 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.734178 0.579228 2 1 0 0.000000 1.185116 1.576841 3 6 0 0.000000 -0.734178 0.579228 4 1 0 0.000000 -1.185116 1.576841 5 6 0 0.000000 1.505669 -0.510645 6 1 0 0.000000 1.120147 -1.520237 7 1 0 0.000000 2.585199 -0.468107 8 6 0 0.000000 -1.505669 -0.510645 9 1 0 0.000000 -1.120147 -1.520237 10 1 0 0.000000 -2.585199 -0.468107 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7038984 5.8644639 4.5699943 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.03444 -0.94036 -0.80963 -0.67666 -0.62061 Alpha occ. eigenvalues -- -0.55079 -0.52090 -0.45601 -0.43939 -0.43741 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01104 0.07396 0.16137 0.18987 0.21339 Alpha virt. eigenvalues -- 0.21557 0.21592 0.23005 0.23271 0.23402 Alpha virt. eigenvalues -- 0.24474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113727 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862324 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.113727 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862324 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.323744 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848475 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.851730 0.000000 0.000000 0.000000 8 C 0.000000 4.323744 0.000000 0.000000 9 H 0.000000 0.000000 0.848475 0.000000 10 H 0.000000 0.000000 0.000000 0.851730 Mulliken charges: 1 1 C -0.113727 2 H 0.137676 3 C -0.113727 4 H 0.137676 5 C -0.323744 6 H 0.151525 7 H 0.148270 8 C -0.323744 9 H 0.151525 10 H 0.148270 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023949 3 C 0.023949 5 C -0.023949 8 C -0.023949 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0732 Tot= 0.0732 N-N= 7.070069980671D+01 E-N=-1.145168619487D+02 KE=-1.311495627019D+01 Symmetry A1 KE=-6.605511809471D+00 Symmetry A2 KE=-6.697921121218D-01 Symmetry B1 KE=-8.048987305065D-01 Symmetry B2 KE=-5.034753618087D+00 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RPM6|ZDO|C4H6|KS5214|22-Nov-2016|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-1.4597409964,0.3074352051,0.0270566772|H,-0.49488317 05,0.1702602153,-0.4717512296|C,-1.9491758742,1.6918195425,0.027056677 1|H,-1.2849334718,2.4049462022,-0.4717512297|C,-2.0924666806,-0.734545 0439,0.5719948985|H,-3.0453007711,-0.662504389,1.0767925871|H,-1.69790 3833,-1.7400612803,0.5507261291|C,-3.0962114337,2.1045834654,0.5719948 983|H,-3.7920401222,1.4496750014,1.076792587|H,-3.4213107529,3.1346578 195,0.5507261287||Version=EM64W-G09RevD.01|State=1-A1|HF=0.0469142|RMS D=5.654e-009|RMSF=3.661e-005|Dipole=0.023503,0.0083093,-0.0143926|PG=C 02V [SGV(C4H6)]||@ REFRAIN FROM ILLUSIONS, INSIST ON WORK AND NOT WORDS, PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH. LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 22 13:13:21 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Butadiene-Opt-PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4597409964,0.3074352051,0.0270566772 H,0,-0.4948831705,0.1702602153,-0.4717512296 C,0,-1.9491758742,1.6918195425,0.0270566771 H,0,-1.2849334718,2.4049462022,-0.4717512297 C,0,-2.0924666806,-0.7345450439,0.5719948985 H,0,-3.0453007711,-0.662504389,1.0767925871 H,0,-1.697903833,-1.7400612803,0.5507261291 C,0,-3.0962114337,2.1045834654,0.5719948983 H,0,-3.7920401222,1.4496750014,1.076792587 H,0,-3.4213107529,3.1346578195,0.5507261287 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0948 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4684 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3353 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0948 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.3353 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0807 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0804 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0807 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0804 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.3238 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.3826 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 125.2936 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 114.3238 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 125.2936 calculate D2E/DX2 analytically ! ! A6 A(4,3,8) 120.3826 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 123.8066 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 123.0371 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 113.1563 calculate D2E/DX2 analytically ! ! A10 A(3,8,9) 123.8066 calculate D2E/DX2 analytically ! ! A11 A(3,8,10) 123.0371 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.1563 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) 180.0 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 0.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,6) 0.0 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,7) 180.0 calculate D2E/DX2 analytically ! ! D9 D(1,3,8,9) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,3,8,10) 180.0 calculate D2E/DX2 analytically ! ! D11 D(4,3,8,9) 180.0 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,10) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.459741 0.307435 0.027057 2 1 0 -0.494883 0.170260 -0.471751 3 6 0 -1.949176 1.691820 0.027057 4 1 0 -1.284933 2.404946 -0.471751 5 6 0 -2.092467 -0.734545 0.571995 6 1 0 -3.045301 -0.662504 1.076793 7 1 0 -1.697904 -1.740061 0.550726 8 6 0 -3.096211 2.104583 0.571995 9 1 0 -3.792040 1.449675 1.076793 10 1 0 -3.421311 3.134658 0.550726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094795 0.000000 3 C 1.468355 2.163081 0.000000 4 H 2.163081 2.370232 1.094795 0.000000 5 C 1.335299 2.111954 2.490931 3.405572 0.000000 6 H 2.134649 3.097760 2.801121 3.860846 1.080696 7 H 2.126780 2.478315 3.480686 4.289183 1.080368 8 C 2.490931 3.405572 1.335299 2.111954 3.011338 9 H 2.801121 3.860846 2.134649 3.097760 2.813217 10 H 3.480686 4.289183 2.126780 2.478315 4.091089 6 7 8 9 10 6 H 0.000000 7 H 1.803705 0.000000 8 C 2.813217 4.091089 0.000000 9 H 2.240295 3.851827 1.080696 0.000000 10 H 3.851827 5.170398 1.080368 1.803705 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.734178 0.579228 2 1 0 0.000000 1.185116 1.576841 3 6 0 0.000000 -0.734178 0.579228 4 1 0 0.000000 -1.185116 1.576841 5 6 0 0.000000 1.505669 -0.510645 6 1 0 0.000000 1.120147 -1.520237 7 1 0 0.000000 2.585199 -0.468107 8 6 0 0.000000 -1.505669 -0.510645 9 1 0 0.000000 -1.120147 -1.520237 10 1 0 0.000000 -2.585199 -0.468107 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7038984 5.8644639 4.5699943 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7006998067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Butadiene-Opt-PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469142395615E-01 A.U. after 2 cycles NFock= 1 Conv=0.58D-09 -V/T= 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=872014. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. LinEq1: Iter= 0 NonCon= 18 RMS=3.80D-01 Max=3.51D+00 NDo= 18 AX will form 18 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 18 RMS=4.52D-02 Max=2.54D-01 NDo= 18 LinEq1: Iter= 2 NonCon= 18 RMS=7.70D-03 Max=3.24D-02 NDo= 18 LinEq1: Iter= 3 NonCon= 18 RMS=9.27D-04 Max=3.80D-03 NDo= 18 LinEq1: Iter= 4 NonCon= 18 RMS=7.46D-05 Max=2.93D-04 NDo= 18 LinEq1: Iter= 5 NonCon= 18 RMS=9.07D-06 Max=3.29D-05 NDo= 18 LinEq1: Iter= 6 NonCon= 15 RMS=7.41D-07 Max=3.24D-06 NDo= 18 LinEq1: Iter= 7 NonCon= 5 RMS=7.70D-08 Max=3.32D-07 NDo= 18 LinEq1: Iter= 8 NonCon= 0 RMS=7.20D-09 Max=3.25D-08 NDo= 18 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 32.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.03444 -0.94036 -0.80963 -0.67666 -0.62061 Alpha occ. eigenvalues -- -0.55079 -0.52090 -0.45601 -0.43939 -0.43741 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01104 0.07396 0.16137 0.18987 0.21339 Alpha virt. eigenvalues -- 0.21557 0.21592 0.23005 0.23271 0.23402 Alpha virt. eigenvalues -- 0.24474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113727 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862324 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.113727 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862324 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.323744 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848475 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.851730 0.000000 0.000000 0.000000 8 C 0.000000 4.323744 0.000000 0.000000 9 H 0.000000 0.000000 0.848475 0.000000 10 H 0.000000 0.000000 0.000000 0.851730 Mulliken charges: 1 1 C -0.113727 2 H 0.137676 3 C -0.113727 4 H 0.137676 5 C -0.323744 6 H 0.151525 7 H 0.148270 8 C -0.323744 9 H 0.151525 10 H 0.148270 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023949 3 C 0.023949 5 C -0.023949 8 C -0.023949 APT charges: 1 1 C -0.088044 2 H 0.148770 3 C -0.088044 4 H 0.148770 5 C -0.417561 6 H 0.158492 7 H 0.198340 8 C -0.417561 9 H 0.158492 10 H 0.198340 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.060726 3 C 0.060726 5 C -0.060728 8 C -0.060728 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0732 Tot= 0.0732 N-N= 7.070069980671D+01 E-N=-1.145168619521D+02 KE=-1.311495626795D+01 Symmetry A1 KE=-6.605511808420D+00 Symmetry A2 KE=-6.697921122618D-01 Symmetry B1 KE=-8.048987304133D-01 Symmetry B2 KE=-5.034753616856D+00 Exact polarizability: 6.698 0.000 52.716 0.000 0.000 38.974 Approx polarizability: 4.226 0.000 31.957 0.000 0.000 31.704 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -81.5453 -0.1289 -0.0101 -0.0009 4.7272 5.3713 Low frequencies --- 9.3803 283.3542 479.4965 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.0202089 1.6622087 1.5546010 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 A1 B1 Frequencies -- -81.5417 283.3542 479.4964 Red. masses -- 1.5051 2.5506 1.1348 Frc consts -- 0.0059 0.1207 0.1537 IR Inten -- 0.0000 0.5846 7.9224 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.00 0.00 0.00 -0.10 0.07 0.00 0.00 2 1 0.50 0.00 0.00 0.00 -0.11 -0.03 -0.22 0.00 0.00 3 6 -0.13 0.00 0.00 0.00 0.00 -0.10 0.07 0.00 0.00 4 1 -0.50 0.00 0.00 0.00 0.11 -0.03 -0.22 0.00 0.00 5 6 -0.08 0.00 0.00 0.00 0.24 0.07 -0.04 0.00 0.00 6 1 -0.46 0.00 0.00 0.00 0.49 -0.02 0.39 0.00 0.00 7 1 0.11 0.00 0.00 0.00 0.23 0.35 -0.54 0.00 0.00 8 6 0.08 0.00 0.00 0.00 -0.24 0.07 -0.04 0.00 0.00 9 1 0.46 0.00 0.00 0.00 -0.49 -0.02 0.39 0.00 0.00 10 1 -0.11 0.00 0.00 0.00 -0.23 0.35 -0.54 0.00 0.00 4 5 6 B2 A2 A1 Frequencies -- 559.2223 680.7531 910.5962 Red. masses -- 2.3533 1.3048 1.5082 Frc consts -- 0.4336 0.3563 0.7368 IR Inten -- 0.1802 0.0000 4.4397 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.19 0.12 0.00 0.00 0.00 -0.08 -0.01 2 1 0.00 0.04 0.20 0.12 0.00 0.00 0.00 0.03 -0.05 3 6 0.00 0.13 -0.19 -0.12 0.00 0.00 0.00 0.08 -0.01 4 1 0.00 0.04 -0.20 -0.12 0.00 0.00 0.00 -0.03 -0.05 5 6 0.00 -0.08 0.06 -0.01 0.00 0.00 0.00 -0.12 -0.02 6 1 0.00 -0.48 0.19 0.40 0.00 0.00 0.00 0.37 -0.16 7 1 0.00 -0.08 -0.35 -0.56 0.00 0.00 0.00 -0.11 0.55 8 6 0.00 -0.08 -0.06 0.01 0.00 0.00 0.00 0.12 -0.02 9 1 0.00 -0.48 -0.19 -0.40 0.00 0.00 0.00 -0.37 -0.16 10 1 0.00 -0.08 0.35 0.56 0.00 0.00 0.00 0.11 0.55 7 8 9 B1 A2 A2 Frequencies -- 937.9652 985.8502 1041.9557 Red. masses -- 1.1600 1.4432 1.3555 Frc consts -- 0.6013 0.8264 0.8671 IR Inten -- 40.5690 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.00 -0.14 0.00 0.00 -0.04 0.00 0.00 2 1 0.62 0.00 0.00 0.66 0.00 0.00 -0.02 0.00 0.00 3 6 -0.08 0.00 0.00 0.14 0.00 0.00 0.04 0.00 0.00 4 1 0.62 0.00 0.00 -0.66 0.00 0.00 0.02 0.00 0.00 5 6 0.02 0.00 0.00 0.02 0.00 0.00 0.12 0.00 0.00 6 1 0.25 0.00 0.00 0.20 0.00 0.00 -0.51 0.00 0.00 7 1 -0.21 0.00 0.00 -0.06 0.00 0.00 -0.48 0.00 0.00 8 6 0.02 0.00 0.00 -0.02 0.00 0.00 -0.12 0.00 0.00 9 1 0.25 0.00 0.00 -0.20 0.00 0.00 0.51 0.00 0.00 10 1 -0.21 0.00 0.00 0.06 0.00 0.00 0.48 0.00 0.00 10 11 12 B2 B1 A1 Frequencies -- 1043.9708 1048.8934 1132.8942 Red. masses -- 1.5816 1.3259 1.7299 Frc consts -- 1.0156 0.8594 1.3081 IR Inten -- 28.3814 157.4752 0.2455 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.08 0.03 0.00 0.00 0.00 0.14 0.09 2 1 0.00 -0.23 0.01 0.05 0.00 0.00 0.00 0.57 -0.13 3 6 0.00 -0.07 0.08 0.03 0.00 0.00 0.00 -0.14 0.09 4 1 0.00 -0.23 -0.01 0.05 0.00 0.00 0.00 -0.57 -0.13 5 6 0.00 0.12 0.04 -0.12 0.00 0.00 0.00 0.02 -0.07 6 1 0.00 -0.37 0.17 0.51 0.00 0.00 0.00 0.31 -0.15 7 1 0.00 0.09 -0.50 0.47 0.00 0.00 0.00 0.04 0.02 8 6 0.00 0.12 -0.04 -0.12 0.00 0.00 0.00 -0.02 -0.07 9 1 0.00 -0.37 -0.17 0.51 0.00 0.00 0.00 -0.31 -0.15 10 1 0.00 0.09 0.50 0.47 0.00 0.00 0.00 -0.04 0.02 13 14 15 B2 A1 B2 Frequencies -- 1268.7985 1299.6383 1330.9432 Red. masses -- 1.1185 1.2637 1.1004 Frc consts -- 1.0609 1.2576 1.1485 IR Inten -- 0.5112 0.0127 10.2109 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.02 0.00 -0.08 -0.05 0.00 -0.03 0.03 2 1 0.00 0.58 -0.28 0.00 0.52 -0.30 0.00 0.19 -0.07 3 6 0.00 -0.04 0.02 0.00 0.08 -0.05 0.00 -0.03 -0.03 4 1 0.00 0.58 0.28 0.00 -0.52 -0.30 0.00 0.19 0.07 5 6 0.00 0.01 0.06 0.00 0.02 0.05 0.00 -0.02 0.04 6 1 0.00 -0.22 0.14 0.00 -0.31 0.16 0.00 0.45 -0.14 7 1 0.00 0.00 0.10 0.00 0.00 0.11 0.00 0.00 -0.49 8 6 0.00 0.01 -0.06 0.00 -0.02 0.05 0.00 -0.02 -0.04 9 1 0.00 -0.22 -0.14 0.00 0.31 0.16 0.00 0.45 0.14 10 1 0.00 0.00 -0.10 0.00 0.00 0.11 0.00 0.00 0.49 16 17 18 A1 A1 B2 Frequencies -- 1351.6133 1774.6900 1778.2588 Red. masses -- 1.2910 9.0345 8.1746 Frc consts -- 1.3895 16.7648 15.2303 IR Inten -- 31.9602 0.2052 0.1426 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 -0.01 0.00 -0.36 0.30 0.00 0.25 -0.35 2 1 0.00 0.12 -0.08 0.00 -0.03 0.22 0.00 -0.29 -0.05 3 6 0.00 0.09 -0.01 0.00 0.36 0.30 0.00 0.25 0.35 4 1 0.00 -0.12 -0.08 0.00 0.03 0.22 0.00 -0.29 0.05 5 6 0.00 -0.02 0.07 0.00 0.22 -0.30 0.00 -0.22 0.31 6 1 0.00 0.42 -0.11 0.00 -0.12 -0.19 0.00 0.12 0.18 7 1 0.00 -0.01 -0.53 0.00 0.19 -0.01 0.00 -0.20 -0.05 8 6 0.00 0.02 0.07 0.00 -0.22 -0.30 0.00 -0.22 -0.31 9 1 0.00 -0.42 -0.11 0.00 0.12 -0.19 0.00 0.12 -0.18 10 1 0.00 0.01 -0.53 0.00 -0.19 -0.01 0.00 -0.20 0.05 19 20 21 B2 A1 B2 Frequencies -- 2719.6085 2722.3027 2744.3910 Red. masses -- 1.0794 1.0846 1.0824 Frc consts -- 4.7037 4.7357 4.8034 IR Inten -- 30.7946 0.9745 49.2588 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 0.00 0.00 0.02 0.00 -0.02 -0.04 2 1 0.00 0.16 0.37 0.00 -0.13 -0.29 0.00 0.23 0.54 3 6 0.00 -0.01 0.02 0.00 0.00 0.02 0.00 -0.02 0.04 4 1 0.00 0.16 -0.37 0.00 0.13 -0.29 0.00 0.23 -0.54 5 6 0.00 0.04 0.03 0.00 -0.04 -0.03 0.00 -0.03 -0.02 6 1 0.00 -0.13 -0.41 0.00 0.14 0.44 0.00 0.07 0.24 7 1 0.00 -0.38 0.01 0.00 0.43 -0.01 0.00 0.30 -0.01 8 6 0.00 0.04 -0.03 0.00 0.04 -0.03 0.00 -0.03 0.02 9 1 0.00 -0.13 0.41 0.00 -0.14 0.44 0.00 0.07 -0.24 10 1 0.00 -0.38 -0.01 0.00 -0.43 -0.01 0.00 0.30 0.01 22 23 24 A1 B2 A1 Frequencies -- 2753.7942 2782.6922 2789.2529 Red. masses -- 1.0852 1.0552 1.0544 Frc consts -- 4.8486 4.8141 4.8330 IR Inten -- 134.5451 141.8480 73.9119 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.26 0.58 0.00 0.02 0.04 0.00 -0.01 -0.02 3 6 0.00 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.26 0.58 0.00 0.02 -0.04 0.00 0.01 -0.02 5 6 0.00 -0.03 -0.02 0.00 0.03 -0.04 0.00 -0.03 0.04 6 1 0.00 0.06 0.20 0.00 0.18 0.46 0.00 -0.17 -0.46 7 1 0.00 0.23 0.00 0.00 -0.50 -0.02 0.00 0.51 0.02 8 6 0.00 0.03 -0.02 0.00 0.03 0.04 0.00 0.03 0.04 9 1 0.00 -0.06 0.20 0.00 0.18 -0.46 0.00 0.17 -0.46 10 1 0.00 -0.23 0.00 0.00 -0.50 0.02 0.00 -0.51 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 87.16915 307.74189 394.91104 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.99363 0.28145 0.21932 Rotational constants (GHZ): 20.70390 5.86446 4.56999 1 imaginary frequencies ignored. Zero-point vibrational energy 205882.9 (Joules/Mol) 49.20720 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.68 689.89 804.60 979.45 1310.14 (Kelvin) 1349.52 1418.42 1499.14 1502.04 1509.12 1629.98 1825.52 1869.89 1914.93 1944.67 2553.38 2558.51 3912.91 3916.78 3948.56 3962.09 4003.67 4013.11 Zero-point correction= 0.078417 (Hartree/Particle) Thermal correction to Energy= 0.082533 Thermal correction to Enthalpy= 0.083477 Thermal correction to Gibbs Free Energy= 0.052967 Sum of electronic and zero-point Energies= 0.125331 Sum of electronic and thermal Energies= 0.129447 Sum of electronic and thermal Enthalpies= 0.130392 Sum of electronic and thermal Free Energies= 0.099881 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.790 14.151 64.215 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 22.498 Vibrational 50.013 8.189 3.833 Vibration 1 0.682 1.705 1.513 Vibration 2 0.836 1.296 0.711 Vibration 3 0.915 1.120 0.525 Q Log10(Q) Ln(Q) Total Bot 0.433571D-24 -24.362940 -56.097742 Total V=0 0.508327D+12 11.706143 26.954390 Vib (Bot) 0.150698D-35 -35.821893 -82.482956 Vib (Bot) 1 0.677315D+00 -0.169209 -0.389619 Vib (Bot) 2 0.348947D+00 -0.457241 -1.052835 Vib (Bot) 3 0.278137D+00 -0.555742 -1.279643 Vib (V=0) 0.176681D+01 0.247190 0.569176 Vib (V=0) 1 0.134188D+01 0.127712 0.294069 Vib (V=0) 2 0.110972D+01 0.045215 0.104112 Vib (V=0) 3 0.107215D+01 0.030257 0.069669 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.184222D+05 4.265341 9.821310 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077239 0.000013273 -0.000044598 2 1 -0.000086894 0.000021488 0.000043164 3 6 0.000068418 0.000038223 -0.000044598 4 1 -0.000054080 -0.000071328 0.000043164 5 6 0.000023577 0.000020030 -0.000016689 6 1 -0.000013263 -0.000017929 0.000010670 7 1 -0.000014109 0.000001179 0.000007453 8 6 0.000030928 -0.000000761 -0.000016689 9 1 -0.000021585 0.000005610 0.000010670 10 1 -0.000010232 -0.000009785 0.000007453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086894 RMS 0.000036614 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000098940 RMS 0.000026897 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00095 0.01859 0.02024 0.02610 0.02668 Eigenvalues --- 0.04665 0.04665 0.08556 0.08612 0.10523 Eigenvalues --- 0.10527 0.11166 0.11552 0.13745 0.16948 Eigenvalues --- 0.26849 0.26928 0.27677 0.27882 0.28076 Eigenvalues --- 0.28148 0.43036 0.77068 0.78357 Eigenvalue 1 is -9.49D-04 should be greater than 0.000000 Eigenvector: D4 D2 D3 D1 D5 1 0.51728 0.49949 0.49949 0.48171 0.02237 D11 D6 D12 D10 D8 1 0.02237 0.01126 0.01126 -0.00753 -0.00753 Angle between quadratic step and forces= 28.48 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010761 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.66D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06886 -0.00010 0.00000 -0.00037 -0.00037 2.06849 R2 2.77479 -0.00004 0.00000 -0.00003 -0.00003 2.77476 R3 2.52335 0.00000 0.00000 0.00000 0.00000 2.52334 R4 2.06886 -0.00010 0.00000 -0.00037 -0.00037 2.06849 R5 2.52335 0.00000 0.00000 0.00000 0.00000 2.52334 R6 2.04222 0.00002 0.00000 0.00006 0.00006 2.04228 R7 2.04160 -0.00001 0.00000 -0.00002 -0.00002 2.04158 R8 2.04222 0.00002 0.00000 0.00006 0.00006 2.04228 R9 2.04160 -0.00001 0.00000 -0.00002 -0.00002 2.04158 A1 1.99533 -0.00001 0.00000 -0.00006 -0.00006 1.99527 A2 2.10107 0.00001 0.00000 0.00008 0.00008 2.10116 A3 2.18679 0.00000 0.00000 -0.00003 -0.00003 2.18676 A4 1.99533 -0.00001 0.00000 -0.00006 -0.00006 1.99527 A5 2.18679 0.00000 0.00000 -0.00003 -0.00003 2.18676 A6 2.10107 0.00001 0.00000 0.00008 0.00008 2.10116 A7 2.16083 0.00002 0.00000 0.00016 0.00016 2.16099 A8 2.14740 0.00001 0.00000 0.00010 0.00010 2.14751 A9 1.97495 -0.00002 0.00000 -0.00026 -0.00026 1.97469 A10 2.16083 0.00002 0.00000 0.00016 0.00016 2.16099 A11 2.14740 0.00001 0.00000 0.00010 0.00010 2.14751 A12 1.97495 -0.00002 0.00000 -0.00026 -0.00026 1.97469 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000294 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-4.868934D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0948 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.4684 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3353 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0948 -DE/DX = -0.0001 ! ! R5 R(3,8) 1.3353 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0807 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0804 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0807 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3238 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.3826 -DE/DX = 0.0 ! ! A3 A(3,1,5) 125.2936 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.3238 -DE/DX = 0.0 ! ! A5 A(1,3,8) 125.2936 -DE/DX = 0.0 ! ! A6 A(4,3,8) 120.3826 -DE/DX = 0.0 ! ! A7 A(1,5,6) 123.8066 -DE/DX = 0.0 ! ! A8 A(1,5,7) 123.0371 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.1563 -DE/DX = 0.0 ! ! A10 A(3,8,9) 123.8066 -DE/DX = 0.0 ! ! A11 A(3,8,10) 123.0371 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1563 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 180.0 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -180.0 -DE/DX = 0.0 ! ! D4 D(5,1,3,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 0.0 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) 0.0 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) 180.0 -DE/DX = 0.0 ! ! D9 D(1,3,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(1,3,8,10) 180.0 -DE/DX = 0.0 ! ! D11 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D12 D(4,3,8,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RPM6|ZDO|C4H6|KS5214|22-Nov-2016|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.4597409964,0.3074352051,0.0270566772|H,-0.494 8831705,0.1702602153,-0.4717512296|C,-1.9491758742,1.6918195425,0.0270 566771|H,-1.2849334718,2.4049462022,-0.4717512297|C,-2.0924666806,-0.7 345450439,0.5719948985|H,-3.0453007711,-0.662504389,1.0767925871|H,-1. 697903833,-1.7400612803,0.5507261291|C,-3.0962114337,2.1045834654,0.57 19948983|H,-3.7920401222,1.4496750014,1.076792587|H,-3.4213107529,3.13 46578195,0.5507261287||Version=EM64W-G09RevD.01|State=1-A1|HF=0.046914 2|RMSD=5.751e-010|RMSF=3.661e-005|ZeroPoint=0.0784167|Thermal=0.082533 1|Dipole=0.0235031,0.0083093,-0.0143926|DipoleDeriv=-0.1143541,-0.1233 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NOT WORDS, PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH. LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 22 13:13:26 2016.